[email protected]
CAS 152685-85-3 hemorphin 7 molecular structure lightbox
CAS RN: 152685-85-3

hemorphin 7

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260112 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS152685-85-3
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

152685-85-3 / (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid

Standard CAS: 152685-85-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
152685-85-3
Multi CAS
No
Molecular Formula
C49H64N12O11
Molecular Weight
997.100000
Exact Mass
996.481751
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CC=C(C=C5)O)N)O
InChI
InChI=1S/C49H64N12O11/c1-27(62)41(46(69)57-36(19-20-40(51)64)43(66)56-35(13-7-21-54-49(52)53)42(65)59-38(48(71)72)24-28-9-3-2-4-10-28)60-44(67)37(25-30-26-55-34-12-6-5-11-32(30)34)58-45(68)39-14-8-22-61(39)47(70)33(50)23-29-15-17-31(63)18-16-29/h2-6,9-12,15-18,26-27,33,35-39,41,55,62-63H,7-8,13-14,19-25,50H2,1H3,(H2,51,64)(H,56,66)(H,57,69)(H,58,68)(H,59,65)(H,60,67)(H,71,72)(H4,52,53,54)/t27-,33+,35+,36+,37+,38+,39+,41+/m1/s1
InChIKey
PAJVBIPSWDYNHN-JMJBHNTOSA-N

Computed Properties

Structural Parameters

Heavy atom count
72
Aromatic heavy atom count
21
Fraction Csp3
0.41
Rotatable bonds
26
H-bond acceptors
12
H-bond donors
13
Molar refractivity
263.98
TPSA
392.87

LogP / Solubility

WLOGP
-1.57
MLOGP
-1.29
XLogP3
-3
Consensus LogP
-1.95
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.96
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-9.92

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9

Customers Also Viewed

Get In Touch

Contact Us